methyl (2S)-2-[cyclobutyl(1,3-thiazole-4-carbonyl)amino]propanoate

C12H16N2O3S — CID 99830564

IUPACmethyl (2S)-2-[cyclobutyl(1,3-thiazole-4-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)c1cscn1)C1CCC1
InChIInChI=1S/C12H16N2O3S/c1-8(12(16)17-2)14(9-4-3-5-9)11(15)10-6-18-7-13-10/h6-9H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyCYRWFKQKIAKNQA-QMMMGPOBSA-N
MW268.34 g/mol
LogP1.70
Rot. Bonds4

About methyl (2S)-2-[cyclobutyl(1,3-thiazole-4-carbonyl)amino]propanoate

methyl (2S)-2-[cyclobutyl(1,3-thiazole-4-carbonyl)amino]propanoate (PubChem CID 99830564) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is methyl (2S)-2-[cyclobutyl(1,3-thiazole-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[cyclobutyl(1,3-thiazole-4-carbonyl)amino]propanoate
PubChem CID99830564
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Namemethyl (2S)-2-[cyclobutyl(1,3-thiazole-4-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)c1cscn1)C1CCC1
InChIInChI=1S/C12H16N2O3S/c1-8(12(16)17-2)14(9-4-3-5-9)11(15)10-6-18-7-13-10/h6-9H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyCYRWFKQKIAKNQA-QMMMGPOBSA-N
XLogP1.70
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[cyclobutyl(pyridine-4-carbonyl)amino]propanoate
CID 99795385
methyl 2-[cyclobutyl-(2-ethyl-1,3-thiazole-5-carbonyl)amino]propanoate
CID 119048225
N-cycloheptyl-N-methyl-1,3-thiazole-4-carboxamide
CID 63037212
N-cyclopentyl-N-ethyl-1,3-thiazole-4-carboxamide
CID 63037041
methyl (2S)-2-[cyclobutyl(furan-3-carbonyl)amino]propanoate
CID 99830626
N-cyclobutyl-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide
CID 102684545
N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 58337725
N-(1-cyclobutylethyl)-1,3-thiazole-4-carboxamide
CID 115769139
N-cyclobutyl-N-(3-hydroxypropyl)-1,3-thiazole-4-carboxamide
CID 102862752
N-[(1S)-1-cyclopropylethyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 124527848
N-methyl-N-(oxan-4-yl)-1,3-thiazole-4-carboxamide
CID 63037211
3-[cyclopropyl(1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 63024405

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[cyclobutyl(1,3-thiazole-4-carbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[cyclobutyl(1,3-thiazole-4-carbonyl)amino]propanoate (CID 99830564) is methyl (2S)-2-[cyclobutyl(1,3-thiazole-4-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[cyclobutyl(1,3-thiazole-4-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[cyclobutyl(1,3-thiazole-4-carbonyl)amino]propanoate is COC(=O)[C@H](C)N(C(=O)c1cscn1)C1CCC1.
What is the InChIKey of methyl (2S)-2-[cyclobutyl(1,3-thiazole-4-carbonyl)amino]propanoate?
The InChIKey is CYRWFKQKIAKNQA-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8(12(16)17-2)14(9-4-3-5-9)11(15)10-6-18-7-13-10/h6-9H,3-5H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[cyclobutyl(1,3-thiazole-4-carbonyl)amino]propanoate?
methyl (2S)-2-[cyclobutyl(1,3-thiazole-4-carbonyl)amino]propanoate has a molecular weight of 268.34 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[cyclobutyl(1,3-thiazole-4-carbonyl)amino]propanoate is sourced from PubChem (CID 99830564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).